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Compound Detail

CHEMBL4099942

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CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCC(=O)NO)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099942
Phase Preclinical
Structure Type MOL
InChI Key GSYOAHDSQYKHQW-KLPKNRISSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

523.6
MW (Da)
1.31
ALogP
10
HBA
4
HBD
159.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N5O6S2
MW 523.64
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 1.58

Activity Summary

IC50 8 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 7.68 7.68 21.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.58 7.58 26.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 7.54 7.54 29.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.16 7.16 69.0 1
MDA-MB-231
CHEMBL400
 IC50 6.3 6.3 497.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.22 6.22 600.0 1
HCT-116
CHEMBL394
 IC50 5.48 5.48 3300.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyamine deacetylase HDAC10 IC50 = 21.0 nM 7.68 Inhibition of N-terminal GST-tagged/C-terminal His-tagged human HDAC10 (1 to 481... 28416100
Histone deacetylase 1 IC50 = 26.0 nM 7.58 Inhibition of recombinant full length C-terminal His/FLAG-tagged human HDAC1 exp... 28416100
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 29.0 nM 7.54 Inhibition of full length human C-terminal His-tagged HDAC3/N-terminal GST-tagge... 28416100
Histone deacetylase 2 IC50 = 69.0 nM 7.16 Inhibition of full length C-terminal FLAG-tagged human HDAC2 expressed in baculo... 28416100
MDA-MB-231 IC50 = 497.0 nM 6.3 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 28416100
Histone deacetylase 6 IC50 = 600.0 nM 6.22 Inhibition of full length N-terminal GST-tagged human HDAC6 expressed in baculov... 28416100
HCT-116 IC50 = 3300.0 nM 5.48 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 28416100
Histone deacetylase 8 IC50 = 3500.0 nM 5.46 Inhibition of full length C-terminal His-tagged human HDAC8 expressed in baculov... 28416100

Literature References

PubMed DOI Target Context # Activities
28416100 10.1016/j.bmc.2017.03.071 Unchecked 2
28416100 10.1016/j.bmc.2017.03.071 Histone deacetylase 2 1
28416100 10.1016/j.bmc.2017.03.071 Histone deacetylase 1 1
28416100 10.1016/j.bmc.2017.03.071 MDA-MB-231 1
28416100 10.1016/j.bmc.2017.03.071 HCT-116 1
28416100 10.1016/j.bmc.2017.03.071 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
28416100 10.1016/j.bmc.2017.03.071 Histone deacetylase 5 1
28416100 10.1016/j.bmc.2017.03.071 Histone deacetylase 6 1
28416100 10.1016/j.bmc.2017.03.071 Histone deacetylase 8 1
28416100 10.1016/j.bmc.2017.03.071 Polyamine deacetylase HDAC10 1

Data from ChEMBL 36 via Core Engine